Gaussian 09 GINC-KIMIK2175 EGARCIAP Opt freq EM64L-G09RevD.01 22-Apr-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 18 18 (6D, 7F) 6-31G(d) RB3LYP 6-31G(d) FOpt #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=methylpropanoate,pcm) nosymm empiricaldispersion=gd3 scf=maxcyc=512 112.08500000000001 -1 1 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1/rA:18nO1CHHC3C3C3C3HC3HC3HHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;/rC:-1.0798,-3.1912,.2112;.0882,-2.5735,.3633;.6148,-2.7353,1.3661;.9183,-2.8859,-.3597;.0708,-1.0272,.2254;1.2237,-.2417,.3717;-1.1286,-.3745,-.0587;1.1758,1.1454,.2384;2.1754,-.7285,.591;-1.1831,1.0174,-.1944;-2.0095,-1.0021,-.1708;-.0341,1.8034,-.0465;2.086,1.7333,.3542;-2.1323,1.5032,-.4197;-.0837,3.3103,-.1684;-1.026,3.6456,-.6154;.0057,3.7987,.8117;.7371,3.6919,-.7882; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16161.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=methylpropanoate,pcm) 1/14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2201,71=1,72=136,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=136/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2205,71=1,72=136,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5,53=136/2 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Opt freq 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 0 0 0 0 1 0 1 0 1 1 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 2 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 1.3299 1.1442 1.1443 1.5526 1.4027 1.3948 1.3943 1.0912 1.3996 1.0874 1.4064 1.0897 1.3999 1.0899 1.5126 1.0955 1.0987 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 1 1 3 3 4 2 2 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 12 12 12 16 16 17 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 15 15 15 15 15 15 3 4 5 4 5 5 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 16 17 18 17 18 18 116.0258 115.9794 116.268 100.447 102.9275 102.9403 122.6372 119.5912 117.7713 121.2559 119.2031 119.5407 121.2437 116.5859 122.1701 120.9549 119.8561 119.189 121.0731 119.82 119.1068 117.7007 120.7033 121.5912 111.4715 111.6102 111.5689 107.3267 107.8546 106.7613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 1 1 3 3 4 4 2 2 7 7 2 2 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 8 8 8 10 10 10 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 6 7 6 7 6 7 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 16 17 18 16 17 18 179.4572 -0.7307 51.4825 -128.7054 -52.6183 127.1937 179.8276 0.0067 0.0123 -179.8086 -179.7967 0.0126 0.0244 179.8338 0.0665 -179.8541 179.8868 -0.0338 -0.1415 179.8086 -179.9401 0.01 -0.1766 179.0332 179.7445 -1.0458 0.2134 -178.9889 -179.7371 1.0606 166.7732 -73.2243 46.1253 -14.0482 105.9543 -134.6961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 94 108 0.10000e-02 0.10000e-05 F 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 4.29D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Berny optimization. local minimum Step number 4 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00346 0.00572 0.01323 0.01480 0.02049 0.02083 0.02093 0.02108 0.02121 0.02134 0.02515 0.07003 0.07025 0.07786 0.08314 0.14376 0.15931 0.16000 0.16000 0.16000 0.16000 0.16000 0.16017 0.16662 0.21661 0.22235 0.23009 0.24125 0.24788 0.25047 0.27516 0.29203 0.30947 0.32393 0.33833 0.34003 0.34211 0.34703 0.34790 0.34871 0.35082 0.41338 0.42096 0.43600 0.45461 0.46215 0.46612 0.51504 -1.04862216e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.50617 2.16559 2.16568 2.93661 2.65009 2.63568 2.63490 2.06258 2.64392 2.05505 2.65711 2.06009 2.64536 2.06033 2.85878 2.07078 2.07690 2.07377 2.02765 2.02813 2.02797 1.75231 1.79374 1.79397 2.14504 2.08258 2.05556 2.11676 2.07917 2.08726 2.11572 2.02908 2.13838 2.11041 2.09262 2.08016 2.11343 2.09164 2.07811 2.05448 2.10673 2.12189 1.94520 1.94995 1.94827 1.87209 1.88081 1.86320 3.12122 -0.02274 0.88726 -2.25670 -0.92719 2.21203 3.14125 0.00207 0.00199 -3.13719 -3.14068 -0.00133 -0.00134 3.13801 0.00078 -3.13987 3.13994 -0.00070 -0.00211 3.13917 -3.14131 -0.00004 -0.00412 3.12327 3.13653 -0.01926 0.00478 -3.12248 -3.13650 0.01942 2.91404 -1.27500 0.80992 -0.24231 1.85184 -2.34643 0.00002 0.00003 0.00001 -0.00006 -0.00005 0.00001 0.00003 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00004 -0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00008 0.00004 -0.00009 0.00003 -0.00002 -0.00005 -0.00005 0.00001 0.00004 -0.00003 0.00003 0.00000 -0.00001 0.00006 -0.00005 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00015 -0.00008 -0.00010 -0.00019 0.00003 -0.00009 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00000 0.00008 -0.00009 -0.00016 0.00017 0.00008 -0.00004 -0.00002 0.00004 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00007 -0.00008 -0.00001 0.00001 -0.00001 0.00002 -0.00004 0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00061 0.00057 0.00055 0.00051 0.00035 0.00032 -0.00002 -0.00005 0.00001 -0.00001 0.00005 0.00012 0.00002 0.00009 0.00000 -0.00003 0.00002 -0.00001 -0.00005 0.00006 -0.00012 -0.00001 -0.00003 -0.00009 0.00001 -0.00006 0.00005 0.00012 -0.00005 0.00001 -0.00014 -0.00014 -0.00013 -0.00021 -0.00021 -0.00020 -0.00014 0.00017 0.00014 0.00009 -0.00013 0.00016 0.00004 -0.00002 -0.00006 0.00007 0.00001 -0.00010 0.00011 -0.00008 -0.00006 -0.00005 -0.00006 -0.00005 0.00039 0.00012 -0.00011 -0.00002 -0.00015 -0.00031 -0.00018 0.00000 0.00017 -0.00017 0.00020 -0.00003 -0.00004 0.00027 -0.00023 0.00008 -0.00008 0.00000 -0.00009 0.00011 -0.00002 0.00005 -0.00002 -0.00002 0.00007 -0.00013 -0.00007 0.00009 0.00008 -0.00003 0.00012 0.00027 -0.00019 -0.00005 -0.00004 0.00011 0.00004 -0.00008 -0.00011 -0.00023 0.00000 -0.00002 0.00014 0.00012 0.00000 -0.00009 0.00013 0.00003 -0.00007 -0.00001 -0.00005 0.00002 0.00007 0.00015 0.00016 0.00024 -0.00003 -0.00011 -0.00010 -0.00018 0.00093 0.00100 0.00082 0.00101 0.00109 0.00091 0.00001 0.00009 0.00004 -0.00010 -0.00010 0.00007 0.00005 -0.00004 -0.00004 0.00004 0.00000 -0.00008 0.00010 -0.00008 -0.00003 -0.00005 -0.00005 -0.00005 0.00047 0.00004 -0.00027 0.00014 -0.00006 -0.00034 -0.00020 0.00005 0.00015 -0.00014 0.00018 -0.00004 -0.00003 0.00034 -0.00031 0.00007 -0.00006 -0.00001 -0.00007 0.00007 0.00000 0.00002 -0.00002 0.00000 0.00004 -0.00011 -0.00008 0.00009 0.00009 -0.00002 0.00073 0.00084 0.00035 0.00047 0.00032 0.00043 0.00002 -0.00013 -0.00010 -0.00024 0.00005 0.00009 0.00016 0.00020 0.00000 -0.00013 0.00015 0.00002 -0.00012 0.00005 -0.00017 0.00001 0.00004 0.00005 0.00017 0.00018 0.00002 0.00001 -0.00015 -0.00017 0.00079 0.00086 0.00070 0.00080 0.00087 0.00071 2.50618 2.16568 2.16573 2.93651 2.64999 2.63575 2.63495 2.06254 2.64388 2.05510 2.65711 2.06000 2.64545 2.06026 2.85874 2.07073 2.07685 2.07372 2.02811 2.02816 2.02770 1.75245 1.79367 1.79363 2.14484 2.08263 2.05571 2.11661 2.07935 2.08722 2.11569 2.02942 2.13808 2.11048 2.09256 2.08015 2.11336 2.09172 2.07811 2.05450 2.10671 2.12188 1.94525 1.94984 1.94819 1.87218 1.88090 1.86318 3.12195 -0.02190 0.88762 -2.25623 -0.92687 2.21246 3.14126 0.00194 0.00189 -3.13743 -3.14063 -0.00124 -0.00118 3.13821 0.00077 -3.13999 3.14009 -0.00068 -0.00223 3.13922 -3.14148 -0.00003 -0.00408 3.12333 3.13670 -0.01908 0.00480 -3.12248 -3.13665 0.01926 2.91482 -1.27414 0.81061 -0.24151 1.85271 -2.34572 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000025 0.001708 0.000415 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.264350e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 2 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 1.3262 1.146 1.146 1.554 1.4024 1.3947 1.3943 1.0915 1.3991 1.0875 1.4061 1.0902 1.3999 1.0903 1.5128 1.0958 1.099 1.0974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 1 1 3 3 4 2 2 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 12 12 12 16 16 17 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 15 15 15 15 15 15 3 4 5 4 5 5 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 16 17 18 17 18 18 116.1755 116.2031 116.1943 100.3997 102.7736 102.7869 122.9019 119.323 117.775 121.2813 119.1276 119.5909 121.2219 116.2576 122.5204 120.9176 119.8983 119.1841 121.0907 119.8424 119.0669 117.7129 120.7068 121.5751 111.4519 111.724 111.6275 107.2631 107.7627 106.7538 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 1 1 3 3 4 4 2 2 7 7 2 2 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 8 8 8 10 10 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 6 7 6 7 6 7 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 16 17 18 16 17 178.8329 -1.303 50.8365 -129.2994 -53.1241 126.74 179.9801 0.1186 0.114 -179.7475 -179.9476 -0.0762 -0.0765 179.7948 0.0444 -179.9012 179.9053 -0.0403 -0.1208 179.8609 -179.984 -0.0023 -0.2361 178.9503 179.7099 -1.1037 0.2738 -178.9051 -179.7081 1.1129 166.9621 -73.0521 46.4048 -13.8834 106.1024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0118366271 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylPropanoate 6.077700 1.897506 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1/rA:18nO1CHHC3C3C3C3HC3HC3HHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;/rC:-1.0798,-3.1912,.2112;.0882,-2.5735,.3633;.6148,-2.7353,1.3661;.9183,-2.8859,-.3597;.0708,-1.0272,.2254;1.2238,-.2417,.3717;-1.1286,-.3745,-.0587;1.1758,1.1454,.2383;2.1754,-.7285,.591;-1.1831,1.0174,-.1944;-2.0095,-1.0021,-.1708;-.0341,1.8034,-.0465;2.086,1.7333,.3542;-2.1323,1.5032,-.4197;-.0837,3.3103,-.1684;-1.026,3.6456,-.6154;.0057,3.7987,.8117;.7371,3.692,-.7882; 0.000000 1.329939 0.000000 2.100803 1.144216 0.000000 2.100308 1.144256 1.758796 0.000000 2.450889 1.552567 2.124748 2.124958 0.000000 3.745880 2.593695 2.752797 2.760504 1.402742 0.000000 2.830022 2.548433 3.262332 3.253882 1.394771 2.395060 0.000000 4.888191 3.876758 4.080006 4.083611 2.437505 1.394311 2.776403 0.000000 4.099440 2.795111 2.657724 2.671871 2.156892 1.091236 3.385838 2.152963 0.000000 4.229354 3.849963 4.444144 4.436133 2.434979 2.774648 1.399554 2.401663 3.865849 0.000000 2.408826 2.674895 3.500440 3.486621 2.117887 3.365480 1.087423 3.863320 4.262494 2.182172 0.000000 5.109318 4.397746 4.797476 4.795273 2.845535 2.437053 2.437401 1.406370 3.420351 1.399901 3.433374 0.000000 5.856026 4.747670 4.812148 4.817760 3.420212 2.155067 3.866066 1.089699 2.474817 3.391181 4.952856 2.158730 0.000000 4.852136 4.707845 5.357310 5.345513 3.416610 3.864481 2.159532 3.391855 4.955693 1.089866 2.520627 2.152175 4.294845 0.000000 6.588225 5.910274 6.276240 6.279596 4.358047 3.823263 3.831567 2.537383 4.689567 2.542900 4.722791 1.512632 2.732633 2.743216 0.000000 6.886750 6.393502 6.879977 6.819569 4.872896 4.598540 4.059712 3.439141 5.553144 2.666294 4.771329 2.168259 3.779051 2.419063 1.095517 0.000000 7.099099 6.388548 6.585693 6.847594 4.861829 4.242881 4.411277 2.955984 5.025154 3.187618 5.298455 2.172436 2.966929 3.369946 1.098742 1.767585 0.000000 7.188677 6.403387 6.779766 6.594318 4.872555 4.129822 4.533064 2.780467 4.848856 3.345557 5.473462 2.170629 2.638297 3.627648 1.097042 1.772181 1.762373 0.000000 4.7519802 0.9526772 0.8014567 -10.14891 -10.14570 -10.13441 -10.13265 -0.83750 -0.80832 -0.73069 -0.69912 -0.65302 -0.56909 -0.55750 -0.51412 -0.44333 -0.41907 -0.40550 -0.39232 -0.37389 -0.35784 -0.35360 -0.34518 -0.30122 -0.30000 -0.29002 -0.26245 -0.21084 -0.19069 -0.11316 -0.10622 0.03839 0.04562 0.12990 0.15206 0.15996 0.17400 0.18140 0.20022 0.21205 0.22073 0.23019 0.26416 0.26516 0.30864 0.31926 0.36166 0.37335 0.39244 0.41104 0.51889 0.54750 0.55173 0.57757 0.58883 0.59609 0.60283 0.63035 0.63273 0.64041 0.65973 0.68150 0.69348 0.72305 0.73678 0.74737 0.75960 0.76855 0.77946 0.79625 0.84251 0.86424 0.87337 0.89105 0.89642 0.90349 0.92859 0.94281 0.95433 0.96595 0.98670 1.03712 1.04852 1.06170 1.13902 1.15763 1.17689 1.20596 1.22846 1.25263 1.28119 1.30372 1.31486 1.41567 1.45263 1.47327 1.49422 1.49789 1.51634 1.52970 1.56066 1.73319 1.78352 1.82350 1.84497 1.86089 1.86732 1.88413 1.92020 1.93638 1.95314 1.96160 2.02441 2.07019 2.07992 2.14210 2.14925 2.16914 2.17726 2.20126 2.23292 2.29073 2.32009 2.34158 2.35382 2.37097 2.38888 2.41024 2.47109 2.56467 2.61559 2.64208 2.67027 2.71805 2.79727 2.83477 2.86918 2.91036 2.96196 3.02117 3.14429 3.44791 3.93309 4.12713 4.15484 4.17059 4.25752 4.34912 4.37979 4.50261 4.75729 3.5374 12.2335 -1.0114 12.7748 -59.4668 -95.3176 -58.9670 -11.6496 1.3940 2.6874 11.7837 -24.0672 12.2835 -11.6496 1.3940 2.6874 18.2007 136.5427 -19.6602 43.4842 18.7703 -7.4740 4.1276 2.5813 -15.5463 -1.8761 -363.0223 -1953.0528 -101.3175 -58.5827 -15.5196 -169.0204 85.5230 -25.1731 59.4484 -361.2322 -81.9866 -277.6819 19.2698 1.7756 -13.4189 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1/rA:18nO1CHHC3C3C3C3HC3HC3HHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;/rC:-1.0858,-3.1833,.2227;.0839,-2.5746,.3642;.6195,-2.7351,1.3645;.9097,-2.8894,-.3654;.0732,-1.027,.2246;1.2252,-.2408,.3718;-1.1261,-.3753,-.0622;1.1769,1.1463,.239;2.1765,-.7284,.5923;-1.1811,1.0162,-.1975;-2.0029,-1.0087,-.1746;-.0331,1.803,-.0469;2.0866,1.7354,.3563;-2.1304,1.5021,-.4242;-.0845,3.3102,-.1666;-1.0283,3.6449,-.6118;.0055,3.7994,.8134;.7339,3.6947,-.7885; 0.000000 1.326209 0.000000 2.100700 1.145979 0.000000 2.101055 1.146030 1.760909 0.000000 2.448093 1.553989 2.125002 2.125227 0.000000 3.744462 2.597901 2.752047 2.767296 1.402369 0.000000 2.822704 2.546191 3.263674 3.249189 1.394741 2.394761 0.000000 4.885246 3.880164 4.079586 4.089463 2.437500 1.394330 2.776636 0.000000 4.099501 2.799905 2.654690 2.681808 2.155931 1.091468 3.385268 2.153710 0.000000 4.221503 3.848322 4.444568 4.433183 2.434297 2.773830 1.399101 2.401539 3.865271 0.000000 2.393260 2.664077 3.496652 3.472286 2.114234 3.362825 1.087487 3.863440 4.258395 2.185414 0.000000 5.103347 4.398466 4.797149 4.796796 2.844960 2.436370 2.437185 1.406082 3.420346 1.399864 3.435424 0.000000 5.854574 4.752620 4.811913 4.826503 3.420801 2.155907 3.866754 1.090150 2.476702 3.391428 4.953406 2.158790 0.000000 4.843841 4.705820 5.358709 5.341461 3.416590 3.864082 2.159708 3.391793 4.955531 1.090281 2.526438 2.152051 4.294934 0.000000 6.581757 5.911119 6.275819 6.281960 4.357621 3.822956 3.831262 2.537328 4.690212 2.542816 4.725790 1.512799 2.732616 2.742411 0.000000 6.879216 6.393112 6.879341 6.820072 4.872263 4.598278 4.058743 3.439372 5.553873 2.665543 4.774610 2.168385 3.779639 2.416844 1.095809 0.000000 7.092157 6.390378 6.586462 6.851870 4.862668 4.243421 4.413122 2.956570 5.026256 3.190052 5.303594 2.174229 2.966508 3.372094 1.099049 1.767346 0.000000 7.186097 6.407431 6.781639 6.599987 4.874072 4.132287 4.533369 2.783171 4.852940 3.345232 5.476161 2.171770 2.641817 3.625410 1.097392 1.771664 1.762813 0.000000 4.7503599 0.9536300 0.8021179 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 152 MxSgAt= 18 MxSgA2= 18. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 4.28D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 152 MxSgAt= 18 MxSgA2= 18. 1 1.39171572e+00 4.81304343e+00 -3.97924906e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 6 1 1 6 6 6 6 1 6 1 6 1 1 6 1 1 1 0.001890981 0.001724726 0.000398933 -0.003184923 -0.002088148 -0.000486355 0.000340201 0.000244069 0.000516363 0.000493287 0.000239736 -0.000312054 0.000470714 0.000026898 0.000077505 -0.000473344 0.000387414 -0.000116355 -0.000332023 0.000294066 -0.000169081 -0.000287665 -0.000038781 -0.000034495 0.000009254 -0.000164605 -0.000011528 0.000581021 -0.000323992 0.000141826 0.000376635 -0.000503548 0.000025179 0.000017188 -0.000298817 -0.000058904 0.000211616 0.000203594 0.000001871 -0.000172586 0.000118227 -0.000035638 0.000136656 -0.000298143 0.000217618 -0.000085398 0.000083133 -0.000070169 -0.000040277 0.000240847 0.000087311 0.000048664 0.000153322 -0.000172028 0.003184923 0.000675281 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -385.561425380670 -385.561434368926 -0.000008988256 -385.561434416806 -0.000000047880 -385.561434503489 -0.000000086683 -385.561434510211 -0.000000006722 -385.561434511042 -0.000000000831 -385.561434511073 -0.000000000031 -385.561434511089 -0.000000000017 -385.561434511 8 3.819476689979e+02 -1.714813053332e+03 5.438910460846e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=75277305. IVT= 341083 IEndB= 341083 NGot= 5502926848 MDV= 5433183895 LenX= 5433183895 LenY= 5433160045 Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT744.100S 2024-04-22T13:26:01.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O C H H C C C C H C H C H H C H H H -0.782533 0.010962 -0.016964 -0.016632 0.118866 -0.198423 -0.202925 -0.201271 0.098447 -0.204743 0.106603 0.163216 0.103652 0.102976 -0.532521 0.148826 0.152794 0.149669 -1.00000 -10.14885 -10.14561 -10.13402 -10.13227 -0.83943 -0.80849 -0.73057 -0.69897 -0.65287 -0.56873 -0.55747 -0.51379 -0.44342 -0.41895 -0.40521 -0.39217 -0.37369 -0.35772 -0.35356 -0.34503 -0.30126 -0.30008 -0.28965 -0.26347 -0.21077 -0.19066 -0.11389 -0.10698 0.03856 0.04577 0.12993 0.15210 0.15991 0.17420 0.18119 0.20031 0.21208 0.22093 0.23057 0.26420 0.26505 0.30909 0.31901 0.36190 0.37328 0.39238 0.41121 0.51896 0.54771 0.55185 0.57800 0.58918 0.59659 0.60289 0.63036 0.63271 0.64033 0.66002 0.68185 0.69344 0.72421 0.73722 0.74761 0.75968 0.76867 0.77959 0.79651 0.84229 0.86424 0.87314 0.89023 0.89610 0.90316 0.92822 0.94263 0.95361 0.96558 0.98659 1.03721 1.04839 1.06194 1.13921 1.15781 1.17629 1.20629 1.22869 1.25358 1.28295 1.30395 1.31450 1.41590 1.45281 1.47342 1.49369 1.49836 1.51621 1.52992 1.56082 1.73424 1.78292 1.82272 1.84519 1.86077 1.86662 1.88459 1.91887 1.93651 1.95245 1.96147 2.02420 2.07106 2.08054 2.14269 2.14862 2.16919 2.17787 2.20207 2.23202 2.29092 2.32039 2.34299 2.35405 2.37071 2.39032 2.41020 2.47111 2.56611 2.61873 2.64240 2.67095 2.71885 2.79805 2.83544 2.86978 2.91077 2.96216 3.02168 3.14428 3.44816 3.93572 4.12724 4.15493 4.17068 4.25739 4.34910 4.37970 4.50227 4.75730 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O C H H C C C C H C H C H H C H H H -0.778864 0.012840 -0.018706 -0.018425 0.117970 -0.198915 -0.202825 -0.201318 0.098125 -0.204854 0.106927 0.163521 0.103628 0.102717 -0.532705 0.148687 0.152670 0.149528 -1.00000 1.38895489e+00 4.79077416e+00 -4.13062946e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5304 12.1769 -1.0499 12.7218 -59.5470 -95.0726 -59.0008 -11.5937 1.4393 2.8188 11.6598 -23.8658 12.2060 -11.5937 1.4393 2.8188 18.2963 135.2708 -19.7937 43.2348 18.8119 -7.5761 4.1199 2.6308 -15.9631 -2.0228 -363.5621 -1946.9152 -101.6737 -59.0808 -15.4067 -168.2110 87.1806 -25.1416 60.0057 -361.3175 -82.1097 -277.7838 19.6519 2.2261 -13.5281 0 -385.5614345 6.898E-9 3.558E-5 8.6687564,-17.7436341,9.0748776,-8.6195966,1.0700836,2.0956855 C01 [X(C8H9O1)] 1.1996802 4.7877502 -0.2124246 -0.000038631 0.000045530 -0.000034908 0.000040892 -0.000050925 0.000087039 0.000032935 0.000036772 0.000029801 -0.000002992 0.000032276 -0.000017528 0.000000509 0.000044494 -0.000020020 0.000018435 -0.000123413 0.000005558 0.000040356 -0.000049088 0.000021325 -0.000008301 0.000041944 -0.000012743 -0.000006757 0.000022930 0.000003170 -0.000086712 -0.000034053 -0.000037336 -0.000043507 0.000038312 0.000011341 0.000048489 0.000025645 0.000010843 -0.000018947 -0.000015360 -0.000006956 0.000023799 -0.000007843 0.000012518 -0.000019911 0.000033802 -0.000027576 0.000012834 -0.000012743 0.000002263 0.000016095 -0.000010638 -0.000022229 -0.000008587 -0.000017642 -0.000004561 112.08500000000001 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1/rA:18nO1CHHC3C3C3C3HC3HC3HHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;/rC:-1.0858,-3.1833,.2227;.0839,-2.5746,.3642;.6195,-2.7351,1.3645;.9097,-2.8894,-.3655;.0732,-1.027,.2246;1.2252,-.2408,.3718;-1.1261,-.3753,-.0622;1.1769,1.1463,.239;2.1765,-.7284,.5923;-1.1811,1.0162,-.1975;-2.0029,-1.0087,-.1746;-.0331,1.803,-.0469;2.0866,1.7354,.3563;-2.1304,1.5021,-.4242;-.0845,3.3102,-.1666;-1.0283,3.6449,-.6118;.0055,3.7994,.8134;.7339,3.6947,-.7885; Gaussian 09 GINC-KIMIK2175 EGARCIAP Opt freq EM64L-G09RevD.01 RB3LYP 6-31G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1/rA:18nO1CHHC3C3C3C3HC3HC3HHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;/rC:-1.0858,-3.1833,.2227;.0839,-2.5746,.3642;.6195,-2.7351,1.3645;.9097,-2.8894,-.3654;.0732,-1.027,.2246;1.2252,-.2408,.3718;-1.1261,-.3753,-.0622;1.1769,1.1463,.239;2.1765,-.7284,.5923;-1.1811,1.0162,-.1975;-2.0029,-1.0087,-.1746;-.0331,1.803,-.0469;2.0866,1.7354,.3563;-2.1304,1.5021,-.4242;-.0845,3.3102,-.1666;-1.0283,3.6449,-.6118;.0055,3.7994,.8134;.7339,3.6947,-.7885; Opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 0 0 0 0 1 0 1 0 1 1 0 1 1 1 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-16162.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 2 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 1.3262 1.146 1.146 1.554 1.4024 1.3947 1.3943 1.0915 1.3991 1.0875 1.4061 1.0902 1.3999 1.0903 1.5128 1.0958 1.099 1.0974 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 1 1 3 3 4 2 2 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 12 12 12 16 16 17 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 15 15 15 15 15 15 3 4 5 4 5 5 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 16 17 18 17 18 18 116.1755 116.2031 116.1943 100.3997 102.7736 102.7869 122.9019 119.323 117.775 121.2813 119.1276 119.5909 121.2219 116.2576 122.5204 120.9176 119.8983 119.1841 121.0907 119.8424 119.0669 117.7129 120.7068 121.5751 111.4519 111.724 111.6275 107.2631 107.7627 106.7538 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 1 1 3 3 4 4 2 2 7 7 2 2 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 8 8 8 10 10 10 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 6 7 6 7 6 7 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 16 17 18 16 17 18 178.8329 -1.303 50.8365 -129.2994 -53.1241 126.74 179.9801 0.1186 0.114 -179.7475 -179.9476 -0.0762 -0.0765 179.7948 0.0444 -179.9012 179.9053 -0.0403 -0.1208 179.8609 -179.984 -0.0023 -0.2361 178.9503 179.7099 -1.1037 0.2738 -178.9051 -179.7081 1.1129 166.9621 -73.0521 46.4048 -13.8834 106.1024 -134.4407 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00007 0.00270 0.01574 0.01652 0.01829 0.02023 0.02129 0.02476 0.02599 0.02753 0.02835 0.05979 0.06110 0.07672 0.10094 0.10451 0.11436 0.12094 0.12366 0.12893 0.14699 0.14864 0.14940 0.15200 0.18111 0.18225 0.18952 0.19386 0.19816 0.21270 0.21855 0.24161 0.29742 0.31143 0.32777 0.33151 0.33638 0.34412 0.34608 0.35076 0.35246 0.36105 0.40946 0.41556 0.46484 0.46777 0.48787 0.50429 Angle between quadratic step and forces= 86.42 degrees. 1 2 3 0.02564968 0.00080844 0.00000062 0.00077963 0.00000077 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.50617 2.16559 2.16568 2.93661 2.65009 2.63568 2.63490 2.06258 2.64392 2.05505 2.65711 2.06009 2.64536 2.06033 2.85878 2.07078 2.07690 2.07377 2.02765 2.02813 2.02797 1.75231 1.79374 1.79397 2.14504 2.08258 2.05556 2.11676 2.07917 2.08726 2.11572 2.02908 2.13838 2.11041 2.09262 2.08016 2.11343 2.09164 2.07811 2.05448 2.10673 2.12189 1.94520 1.94995 1.94827 1.87209 1.88081 1.86320 3.12122 -0.02274 0.88726 -2.25670 -0.92719 2.21203 3.14125 0.00207 0.00199 -3.13719 -3.14068 -0.00133 -0.00134 3.13801 0.00078 -3.13987 3.13994 -0.00070 -0.00211 3.13917 -3.14131 -0.00004 -0.00412 3.12327 3.13653 -0.01926 0.00478 -3.12248 -3.13650 0.01942 2.91404 -1.27500 0.80992 -0.24231 1.85184 -2.34643 0.00002 0.00003 0.00001 -0.00006 -0.00005 0.00001 0.00003 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00004 -0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00008 0.00004 -0.00009 0.00003 -0.00002 -0.00005 -0.00005 0.00001 0.00004 -0.00003 0.00003 0.00000 -0.00001 0.00006 -0.00005 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00012 0.00003 -0.00018 0.00026 -0.00038 -0.00029 -0.00004 0.00038 0.00001 0.00036 -0.00001 -0.00024 -0.00011 0.00001 -0.00025 -0.00042 0.00043 0.00053 0.00015 -0.00028 0.00008 -0.00016 -0.00039 -0.00045 0.00029 0.00015 -0.00009 0.00010 -0.00002 -0.00008 0.00060 -0.00052 0.00002 -0.00003 0.00001 0.00000 -0.00006 0.00005 -0.00001 -0.00100 0.00106 -0.00019 -0.00025 0.00014 0.00165 -0.00077 -0.00056 0.00254 0.00349 0.00216 0.00311 0.00223 0.00318 0.00085 -0.00012 -0.00009 -0.00106 -0.00089 0.00019 0.00001 0.00109 -0.00025 -0.00081 0.00072 0.00017 0.00042 0.00106 -0.00074 -0.00010 0.00066 0.00423 0.00121 0.00478 -0.00074 -0.00433 -0.00137 -0.00496 0.07075 0.07256 0.07177 0.07446 0.07627 0.07548 -0.00003 0.00012 0.00003 -0.00018 0.00026 -0.00038 -0.00029 -0.00004 0.00038 0.00001 0.00036 -0.00001 -0.00024 -0.00011 0.00001 -0.00025 -0.00042 0.00043 0.00053 0.00015 -0.00028 0.00008 -0.00016 -0.00039 -0.00045 0.00029 0.00015 -0.00009 0.00010 -0.00002 -0.00008 0.00060 -0.00052 0.00002 -0.00003 0.00001 0.00000 -0.00006 0.00005 -0.00001 -0.00100 0.00106 -0.00019 -0.00025 0.00014 0.00165 -0.00077 -0.00056 0.00254 0.00349 0.00216 0.00311 0.00223 0.00318 0.00085 -0.00012 -0.00009 -0.00106 -0.00089 0.00019 0.00001 0.00109 -0.00025 -0.00081 0.00072 0.00017 0.00042 0.00106 -0.00074 -0.00010 0.00066 0.00423 0.00121 0.00478 -0.00074 -0.00433 -0.00137 -0.00497 0.07075 0.07256 0.07177 0.07446 0.07627 0.07548 2.50614 2.16570 2.16571 2.93643 2.65035 2.63529 2.63461 2.06253 2.64430 2.05506 2.65747 2.06008 2.64512 2.06022 2.85879 2.07053 2.07649 2.07420 2.02818 2.02828 2.02769 1.75238 1.79358 1.79358 2.14460 2.08287 2.05571 2.11667 2.07927 2.08724 2.11565 2.02967 2.13787 2.11043 2.09259 2.08016 2.11343 2.09159 2.07816 2.05446 2.10573 2.12294 1.94501 1.94970 1.94841 1.87375 1.88004 1.86264 3.12376 -0.01926 0.88942 -2.25359 -0.92496 2.21521 -3.14109 0.00195 0.00190 -3.13824 -3.14157 -0.00114 -0.00133 3.13911 0.00052 -3.14068 3.14066 -0.00053 -0.00169 3.14022 3.14113 -0.00014 -0.00346 3.12750 3.13774 -0.01448 0.00404 -3.12682 -3.13787 0.01446 2.98479 -1.20244 0.88169 -0.16785 1.92811 -2.27095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000025 0.130581 0.025652 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.270721e-06 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0118285949 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion MethylPropanoate 6.077700 1.897506 0.000000 1.326209 0.000000 2.100700 1.145979 0.000000 2.101055 1.146030 1.760909 0.000000 2.448093 1.553989 2.125002 2.125227 0.000000 3.744462 2.597901 2.752047 2.767296 1.402369 0.000000 2.822704 2.546191 3.263674 3.249189 1.394741 2.394761 0.000000 4.885246 3.880164 4.079586 4.089463 2.437500 1.394330 2.776636 0.000000 4.099501 2.799905 2.654690 2.681808 2.155931 1.091468 3.385268 2.153710 0.000000 4.221503 3.848322 4.444568 4.433183 2.434297 2.773830 1.399101 2.401539 3.865271 0.000000 2.393260 2.664077 3.496652 3.472286 2.114234 3.362825 1.087487 3.863440 4.258395 2.185414 0.000000 5.103347 4.398466 4.797149 4.796796 2.844960 2.436370 2.437185 1.406082 3.420346 1.399864 3.435424 0.000000 5.854574 4.752620 4.811913 4.826503 3.420801 2.155907 3.866754 1.090150 2.476702 3.391428 4.953406 2.158790 0.000000 4.843841 4.705820 5.358709 5.341461 3.416590 3.864082 2.159708 3.391793 4.955531 1.090281 2.526438 2.152051 4.294934 0.000000 6.581757 5.911119 6.275819 6.281960 4.357621 3.822956 3.831262 2.537328 4.690212 2.542816 4.725790 1.512799 2.732616 2.742411 0.000000 6.879216 6.393112 6.879341 6.820072 4.872263 4.598278 4.058743 3.439372 5.553873 2.665543 4.774610 2.168385 3.779639 2.416844 1.095809 0.000000 7.092157 6.390378 6.586462 6.851870 4.862668 4.243421 4.413122 2.956570 5.026256 3.190052 5.303594 2.174229 2.966508 3.372094 1.099049 1.767346 0.000000 7.186097 6.407431 6.781639 6.599987 4.874072 4.132287 4.533369 2.783171 4.852940 3.345232 5.476161 2.171770 2.641817 3.625410 1.097392 1.771664 1.762813 0.000000 4.7503599 0.9536300 0.8021179 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 4.28D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 152 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -385.561434511093 -385.561434511 1 3.819476682143e+02 -1.714813052031e+03 5.438910455673e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=75277305. IVT= 341083 IEndB= 341083 NGot= 5502926848 MDV= 5433183895 LenX= 5433183895 LenY= 5433160045 Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 6.0777, EpsInf= 1.8975) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502926511 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=75895355. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.95D-15 1.75D-09 XBig12= 1.50D+02 6.65D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.95D-15 1.75D-09 XBig12= 2.48D+01 1.11D+00. 54 vectors produced by pass 2 Test12= 6.95D-15 1.75D-09 XBig12= 1.75D-01 7.68D-02. 54 vectors produced by pass 3 Test12= 6.95D-15 1.75D-09 XBig12= 5.70D-04 4.29D-03. 54 vectors produced by pass 4 Test12= 6.95D-15 1.75D-09 XBig12= 8.11D-07 1.21D-04. 39 vectors produced by pass 5 Test12= 6.95D-15 1.75D-09 XBig12= 6.85D-10 3.12D-06. 5 vectors produced by pass 6 Test12= 6.95D-15 1.75D-09 XBig12= 4.57D-13 6.83D-08. 1 vectors produced by pass 7 Test12= 6.95D-15 1.75D-09 XBig12= 4.56D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 315 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.342 -0.960 155.508 12.748 -8.647 57.021 163.516 3.645 182.531 17.761 -9.213 71.019 (Enter /mnt/data/applications/G09/g09/l716.exe) PT633.700S 2024-04-22T13:26:28.000 -10.14885 -10.14561 -10.13402 -10.13227 -0.83943 -0.80849 -0.73057 -0.69897 -0.65287 -0.56873 -0.55747 -0.51379 -0.44342 -0.41895 -0.40521 -0.39217 -0.37369 -0.35772 -0.35356 -0.34503 -0.30126 -0.30008 -0.28965 -0.26347 -0.21077 -0.19066 -0.11389 -0.10698 0.03856 0.04577 0.12993 0.15210 0.15991 0.17420 0.18119 0.20031 0.21208 0.22093 0.23057 0.26420 0.26505 0.30909 0.31901 0.36190 0.37328 0.39238 0.41121 0.51896 0.54771 0.55185 0.57800 0.58918 0.59659 0.60289 0.63036 0.63271 0.64033 0.66002 0.68185 0.69344 0.72421 0.73722 0.74761 0.75968 0.76867 0.77959 0.79651 0.84229 0.86424 0.87314 0.89023 0.89610 0.90316 0.92822 0.94263 0.95361 0.96558 0.98659 1.03721 1.04839 1.06194 1.13921 1.15781 1.17629 1.20629 1.22869 1.25358 1.28295 1.30395 1.31450 1.41590 1.45281 1.47342 1.49369 1.49836 1.51621 1.52992 1.56082 1.73424 1.78292 1.82272 1.84519 1.86077 1.86662 1.88459 1.91887 1.93651 1.95245 1.96147 2.02420 2.07106 2.08054 2.14269 2.14862 2.16919 2.17787 2.20207 2.23202 2.29092 2.32039 2.34299 2.35405 2.37071 2.39032 2.41020 2.47111 2.56611 2.61873 2.64240 2.67095 2.71885 2.79805 2.83544 2.86978 2.91077 2.96216 3.02168 3.14428 3.44816 3.93572 4.12724 4.15493 4.17068 4.25739 4.34910 4.37970 4.50227 4.75730 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O C H H C C C C H C H C H H C H H H -0.778863 0.012840 -0.018706 -0.018425 0.117971 -0.198916 -0.202825 -0.201318 0.098125 -0.204855 0.106927 0.163521 0.103628 0.102717 -0.532705 0.148687 0.152670 0.149528 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 5 6 7 8 10 12 15 O C C C C C C C C -0.778863 -0.024291 0.117971 -0.100791 -0.095898 -0.097690 -0.102138 0.163521 -0.081819 -1.00000 1.38895406e+00 4.79077130e+00 -4.13063030e-01 1.21342320e+02 -9.60051568e-01 1.55507585e+02 1.27482689e+01 -8.64653366e+00 5.70211737e+01 -22.2520 -18.3952 0.0005 0.0009 0.0011 22.5667 35.5966 99.2417 132.5700 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.5089 97.3323 132.3530 204.0347 293.7354 342.8494 393.8151 422.9805 493.2788 569.5389 651.5665 709.6386 726.4784 810.5351 825.3851 866.3102 949.0024 970.8681 1013.7342 1037.1069 1054.4278 1071.0224 1117.6192 1147.1448 1200.7774 1233.8011 1241.6590 1267.8124 1322.1591 1341.7132 1414.6862 1438.2040 1444.9081 1508.4591 1515.5097 1524.4363 1546.2804 1625.9631 1658.9357 2417.7320 2524.9315 3024.1901 3074.8087 3107.0084 3128.3534 3144.2337 3152.5622 3177.4453 1.0462 3.0504 2.6594 5.2811 3.3520 3.6766 3.8625 3.0948 2.6013 5.5037 6.9245 3.5449 4.0388 1.3074 4.8804 1.2534 1.2734 1.2861 1.4237 2.7356 1.8306 1.4967 1.4623 2.5538 1.4170 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12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 121.06534 379.91673 1892.49621 2249.97006 0.10492 0.97771 -0.18186 0.99214 -0.09036 0.08662 -0.06826 0.18952 0.9795 asymmetric 1 0.22798 0.04577 0.03850 4.75036 0.95363 0.80212 382642.5 51.09 140.04 190.43 293.56 422.62 493.28 566.61 608.57 709.72 819.44 937.46 1021.01 1045.24 1166.18 1187.54 1246.43 1365.40 1396.86 1458.54 1492.16 1517.08 1540.96 1608.00 1650.48 1727.65 1775.16 1786.47 1824.10 1902.29 1930.42 2035.42 2069.25 2078.90 2170.33 2180.48 2193.32 2224.75 2339.40 2386.84 3478.57 3632.81 4351.13 4423.96 4470.29 4501.00 4523.85 4535.83 4571.63 0.145741 0.154143 0.155088 0.111712 -385.415694 -385.407291 -385.406347 -385.449723 96.726 30.833 91.292 0.000 0.000 0.000 0.889 2.981 40.288 0.889 2.981 28.872 94.949 24.871 22.133 1 0.594 1.982 5.495 2 0.603 1.951 3.507 3 0.612 1.921 2.912 4 0.640 1.834 2.096 5 0.689 1.685 1.452 6 0.722 1.590 1.199 7 0.761 1.483 0.986 8 0.785 1.420 0.882 9 0.849 1.265 0.675 10 0.926 1.097 0.505 0.413386e-51 -51.383644 -118.315214 0.449105e+16 15.652348 36.040862 0.173410e-64 -64.760926 -149.117543 1 0.582872e+01 0.765573 1.762797 2 0.210960e+01 0.324200 0.746498 3 0.153940e+01 0.187351 0.431392 4 0.975741e+00 -0.010665 -0.024558 5 0.649707e+00 -0.187283 -0.431234 6 0.540616e+00 -0.267111 -0.615047 7 0.454628e+00 -0.342343 -0.788275 8 0.414177e+00 -0.382814 -0.881462 9 0.335167e+00 -0.474738 -1.093126 10 0.270351e+00 -0.568072 -1.308034 0.188394e+03 2.275066 5.238533 1 0.635013e+01 0.802782 1.848475 2 0.266804e+01 0.426193 0.981345 3 0.211856e+01 0.326042 0.750738 4 0.159639e+01 0.203139 0.467745 5 0.131983e+01 0.120518 0.277502 6 0.123639e+01 0.092154 0.212193 7 0.117579e+01 0.070328 0.161937 8 0.114926e+01 0.060419 0.139121 9 0.110194e+01 0.042160 0.097076 10 0.106841e+01 0.028738 0.066171 0.100000e+01 0.000000 0.000000 0.523582e+08 7.718985 17.773620 0.455299e+06 5.658297 13.028709 Opt freq ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5304 12.1769 -1.0499 12.7218 -59.5470 -95.0726 -59.0008 -11.5936 1.4393 2.8188 11.6598 -23.8658 12.2060 -11.5936 1.4393 2.8188 18.2963 135.2708 -19.7937 43.2348 18.8119 -7.5761 4.1199 2.6308 -15.9631 -2.0228 -363.5620 -1946.9151 -101.6737 -59.0808 -15.4067 -168.2109 87.1805 -25.1415 60.0057 -361.3175 -82.1097 -277.7839 19.6519 2.2261 -13.5281 0 -385.5614345 5.535E-9 3.56E-5 0.1457408 0.1541434 C01 [X(C8H9O1)] 1.1996793 4.7877474 -0.2124246 -1.4409565 -0.4300191 -0.0786147 -0.4773385 -1.2652935 -0.032793 -0.071569 -0.0189425 -0.7484023 1.4189287 0.3327774 0.0516827 0.4055587 0.960146 0.0660836 0.0436393 0.0508316 0.9406536 -0.2692857 0.070978 -0.2886154 0.0130349 -0.2688255 0.0376255 -0.2897909 0.1731103 -0.56685 -0.4753835 0.1778652 0.2899842 0.0871635 -0.3126153 -0.0497419 0.3073349 -0.1615562 -0.3229084 -0.2237162 -0.2049637 -0.0055037 -0.1149069 0.103198 -0.0368187 -0.0124763 -0.0487776 -0.1090096 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